2-amino-1-(2-methoxyphenyl)ethan-1-ol

• ChemBase ID: 257213
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1(c(OC)cccc1)C(O)CN
• Canonical SMILES: NCC(c1ccccc1OC)O
• InChI: InChI=1S/C9H13NO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5,8,11H,6,10H2,1H3
• InChIKey: ILFKFOKAPPGUOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(2-methoxyphenyl)ethanol
• Synonyms: 2-amino-1-(2-methoxyphenyl)ethanol

Database IDs

• CAS Number: 54942-63-1
• MDL Number: MFCD03840179
• PubChem SID: 164313123
• PubChem CID: 3871396

CALCULATED PROPERTIES

• Acid pKa: 13.885655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6093473
• LogD (pH = 7.4): -1.3409587
• Log P: 0.31100804
• Molar Refractivity: 46.9571 cm^3
• Polarizability: 18.666475 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%